[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate

C30H26O15 — CID 122393208

About [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate (PubChem CID 122393208) has the molecular formula C30H26O15 and a molecular weight of 626.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate
• PubChem CID: 122393208
• Molecular Formula: C30H26O15
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.13
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate
• SMILES: O=C(/C=C/c1ccc(O)cc1)OOC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H26O15/c31-15-5-1-13(2-6-15)3-8-23(36)45-41-12-22-25(37)27(39)28(40)30(44-22)43-21-11-19(35)24-18(34)10-20(42-29(24)26(21)38)14-4-7-16(32)17(33)9-14/h1-11,22,25,27-28,30-33,35,37-40H,12H2/b8-3+/t22-,25-,27+,28-,30-/m1/s1
• InChIKey: AQGMCLIMPMMEOZ-QTAGRRMMSA-N
• XLogP: 1.36
• TPSA: 246.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate (CID 122393208) is [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate is O=C(/C=C/c1ccc(O)cc1)OOC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

The InChIKey is AQGMCLIMPMMEOZ-QTAGRRMMSA-N. The full InChI is InChI=1S/C30H26O15/c31-15-5-1-13(2-6-15)3-8-23(36)45-41-12-22-25(37)27(39)28(40)30(44-22)43-21-11-19(35)24-18(34)10-20(42-29(24)26(21)38)14-4-7-16(32)17(33)9-14/h1-11,22,25,27-28,30-33,35,37-40H,12H2/b8-3+/t22-,25-,27+,28-,30-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate has a molecular weight of 626.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate is sourced from PubChem (CID 122393208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).